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168286-98-4 molecular structure
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sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylate

ChemBase ID: 133937
Molecular Formular: C15H13NaO9
Molecular Mass: 360.24809
Monoisotopic Mass: 360.04572628
SMILES and InChIs

SMILES:
c1cc(cc2c1ccc(=O)o2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O.[Na+]
Canonical SMILES:
[O-]C(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
InChI:
InChI=1S/C15H14O9.Na/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21;/h1-5,10-13,15,17-19H,(H,20,21);/q;+1/p-1/t10-,11-,12+,13-,15+;/m0./s1
InChIKey:
SKHLGBDGEPDEME-KSOKONAESA-M

Cite this record

CBID:133937 http://www.chembase.cn/molecule-133937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylate
IUPAC Traditional name
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxane-2-carboxylate
Synonyms
2-Oxo-2H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Monosodium Salt
Umbelliferyl β-D-Glucuronide Sodium Salt
7-Hydroxy Coumarin β-D-Glucuronide Sodium Salt
Umbelliferyl β-D-glucuronide
7-Hydroxycoumarin β-D-glucuronide sodium salt
7-Hydroxy-2H-1-benzopyran-2-one glucuronide sodium salt
Umbelliferone glucuronide sodium salt
7-Hydroxycoumarin glucuronide sodium salt
CAS Number
168286-98-4
66695-14-5(freeacid)
MDL Number
MFCD00674902
PubChem SID
162228214
24724651
PubChem CID
23675380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23675380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.979382  H Acceptors
H Donor LogD (pH = 5.5) -2.9493296 
LogD (pH = 7.4) -3.9449944  Log P -0.46799925 
Molar Refractivity 86.3784 cm3 Polarizability 29.936827 Å3
Polar Surface Area 145.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
white to faint yellow expand Show data source
Melting Point
>200°C (dedf.) expand Show data source
≥285 °C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H13NaO9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - H6029 external link
Biochem/physiol Actions
Metabolite of 7-ethoxycoumarin and coumarin. Useful as a pharmacokinetic standard in in vitro metabolic studies.
Sigma Aldrich - UC263 external link
Application
Phase II (UDP-GT) metabolite of 7-hydroxycoumarin.
Toronto Research Chemicals - H924880 external link
A metabolite of 7-Ethoxycoumarin and Coumarin. Useful as a pharmacokinetic standard in metabolic studies.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Blankson, E., et al.: Biochem. Pharmacol., 42, 1241 (1991)
  • • Steensma, A., et al.: Xenobiotica, 24, 893 (1991)
  • • Fisher, R., et al.: Toxicol. Methods, 5, 99 (1991)
  • • Ekins, S., et al.: Drug Metab. Dispos., 24, 990 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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